Michael J. Bodkin - researchr alias

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Viewing Publication 1 - 8 from 8

2021

Learning protein-ligand binding affinity with atomic environment vectorsRocco Meli, Andrew Anighoro, Michael J. Bodkin, Garrett M. Morris, Philip C. Biggin. jcheminf, 13(1):59, 2021. [doi]

2020

Enhancing reaction-based de novo design using a multi-label reaction class recommenderGian Marco Ghiandoni, Michael J. Bodkin, Beining Chen, Dimitar Hristozov, James E. A. Wallace, James Webster, Valerie J. Gillet. jcamd, 34(7):783-803, 2020. [doi]

2019

Development and Application of a Data-Driven Reaction Classification Model: Comparison of an Electronic Lab Notebook and Medicinal Chemistry LiteratureGian Marco Ghiandoni, Michael J. Bodkin, Beining Chen, Dimitar Hristozov, James E. A. Wallace, James Webster, Valerie J. Gillet. jcisd, 59(10):4167-4187, 2019. [doi]

2017

Statistical Analysis on the Performance of Molecular Mechanics Poisson-Boltzmann Surface Area versus Absolute Binding Free Energy Calculations: Bromodomains as a Case StudyMatteo Aldeghi, Michael J. Bodkin, Stefan Knapp, Philip C. Biggin. jcisd, 57(9):2203-2221, September 2017. [doi]

Rapid and accurate assessment of GPCR-ligand interactions Using the fragment molecular orbital-based density-functional tight-binding methodIñaki Morao, Dmitri G. Fedorov, Roger Robinson, Michelle Southey, Andrea Townsend-Nicholson, Michael J. Bodkin, Alexander Heifetz. jcc, 38(23):1987-1990, 2017. [doi]

2016

The Fragment Molecular Orbital Method Reveals New Insight into the Chemical Nature of GPCR-Ligand InteractionsAlexander Heifetz, Ewa I. Chudyk, Laura Gleave, Matteo Aldeghi, Vadim Cherezov, Dmitri G. Fedorov, Philip C. Biggin, Michael J. Bodkin. jcisd, 56(1):159-172, 2016. [doi]

2009

de Novo Design Using Reaction VectorsHina Patel, Michael J. Bodkin, Beining Chen, Valerie J. Gillet. jcisd, 49(5):1163-1184, 2009. [doi]

2007

3D QSAR Methods: Phase and Catalyst ComparedDavid A. Evans, Thompson N. Doman, David A. Thorner, Michael J. Bodkin. jcisd, 47(3):1248-1257, 2007. [doi]

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